REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1zj6_1_A DATA FIRST_RESID 2 DATA SEQUENCE GILFTRIWRL FNHQEHKVII VGLDNAGKTT ILYQFSMNEV VHTSPTIGSN DATA SEQUENCE VEEIVINNTR FLMWDIGGXX XXRSSWNTYY TNTEFVIVVV DSTDRERISV DATA SEQUENCE TREELYKMLA HEDLRKAGLL IFANKQDVKE CMTVAEISQF LKLTSIKDHQ DATA SEQUENCE WHIQACCALT GEGLCQGLEW MMSRLKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.924 174.900 0.040 0.000 0.946 2 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 3 I N -0.156 120.435 120.570 0.034 0.000 2.361 3 I HA -0.011 4.157 4.170 -0.002 0.000 0.251 3 I C 2.285 178.439 176.117 0.062 0.000 1.133 3 I CA 1.392 62.721 61.300 0.048 0.000 1.413 3 I CB -0.140 37.878 38.000 0.030 0.000 1.073 3 I HN 0.437 nan 8.210 nan 0.000 0.424 4 L N -0.190 121.068 121.223 0.058 0.000 2.056 4 L HA -0.169 4.170 4.340 -0.002 0.000 0.207 4 L C 2.290 179.197 176.870 0.061 0.000 1.078 4 L CA 1.886 56.755 54.840 0.048 0.000 0.749 4 L CB -1.238 40.844 42.059 0.039 0.000 0.901 4 L HN 0.359 nan 8.230 nan 0.000 0.433 5 F N 0.031 119.947 119.950 -0.056 0.000 2.126 5 F HA -0.256 4.270 4.527 -0.002 0.000 0.299 5 F C 2.225 178.012 175.800 -0.021 0.000 1.096 5 F CA 2.209 60.156 58.000 -0.088 0.000 1.255 5 F CB -0.540 38.345 39.000 -0.192 0.000 0.997 5 F HN 0.090 nan 8.300 nan 0.000 0.479 6 T N 1.096 115.770 114.554 0.199 0.000 2.746 6 T HA -0.167 4.182 4.350 -0.002 0.000 0.267 6 T C 2.068 176.818 174.700 0.083 0.000 1.039 6 T CA 1.261 63.469 62.100 0.180 0.000 1.142 6 T CB -0.198 68.765 68.868 0.158 0.000 0.866 6 T HN 0.174 nan 8.240 nan 0.000 0.444 7 R N 0.693 121.212 120.500 0.031 0.000 2.070 7 R HA 0.050 4.388 4.340 -0.002 0.000 0.233 7 R C 2.453 178.720 176.300 -0.054 0.000 1.137 7 R CA 1.189 57.288 56.100 -0.002 0.000 0.945 7 R CB -0.964 29.335 30.300 -0.002 0.000 0.845 7 R HN 0.441 nan 8.270 nan 0.000 0.430 8 I N -0.328 120.183 120.570 -0.099 0.000 2.315 8 I HA -0.255 3.914 4.170 -0.002 0.000 0.248 8 I C 2.529 178.561 176.117 -0.141 0.000 1.117 8 I CA 0.964 62.178 61.300 -0.144 0.000 1.404 8 I CB -0.344 37.542 38.000 -0.190 0.000 1.071 8 I HN 0.332 nan 8.210 nan 0.000 0.419 9 W N 2.448 123.477 121.300 -0.451 0.000 2.358 9 W HA -0.203 4.456 4.660 -0.002 0.000 0.303 9 W C 2.492 178.973 176.519 -0.062 0.000 1.208 9 W CA 1.233 58.363 57.345 -0.359 0.000 1.274 9 W CB -0.149 28.997 29.460 -0.523 0.000 1.138 9 W HN 0.047 nan 8.180 nan 0.000 0.515 10 R N 0.039 120.483 120.500 -0.093 0.000 2.092 10 R HA -0.200 4.138 4.340 -0.002 0.000 0.231 10 R C 2.255 178.349 176.300 -0.344 0.000 1.119 10 R CA 1.515 57.511 56.100 -0.175 0.000 0.970 10 R CB -0.900 29.396 30.300 -0.008 0.000 0.864 10 R HN 0.184 nan 8.270 nan 0.000 0.440 11 L N 0.406 121.410 121.223 -0.366 0.000 1.989 11 L HA -0.176 4.163 4.340 -0.002 0.000 0.211 11 L C 1.998 178.599 176.870 -0.448 0.000 1.071 11 L CA 1.665 56.135 54.840 -0.617 0.000 0.749 11 L CB -0.728 41.157 42.059 -0.290 0.000 0.890 11 L HN 0.042 nan 8.230 nan 0.000 0.431 12 F N 0.715 120.441 119.950 -0.373 0.000 2.154 12 F HA -0.241 4.285 4.527 -0.002 0.000 0.301 12 F C 2.103 177.795 175.800 -0.180 0.000 1.087 12 F CA 1.770 59.606 58.000 -0.273 0.000 1.274 12 F CB -0.480 38.319 39.000 -0.334 0.000 1.009 12 F HN 0.280 nan 8.300 nan 0.000 0.485 13 N N -0.467 118.030 118.700 -0.339 0.000 2.421 13 N HA -0.061 4.677 4.740 -0.002 0.000 0.201 13 N C 0.995 176.438 175.510 -0.111 0.000 1.198 13 N CA 0.262 53.124 53.050 -0.314 0.000 0.838 13 N CB -0.498 37.728 38.487 -0.434 0.000 1.011 13 N HN 0.598 nan 8.380 nan 0.000 0.463 14 H N -0.382 118.581 119.070 -0.179 0.000 2.529 14 H HA 0.051 4.606 4.556 -0.002 0.000 0.277 14 H C 0.214 175.430 175.328 -0.187 0.000 0.999 14 H CA 0.449 56.413 56.048 -0.141 0.000 1.256 14 H CB 0.666 30.370 29.762 -0.096 0.000 1.402 14 H HN 0.174 nan 8.280 nan 0.000 0.566 15 Q N 0.211 119.913 119.800 -0.164 0.000 2.359 15 Q HA 0.236 4.574 4.340 -0.002 0.000 0.275 15 Q C -0.629 174.999 176.000 -0.619 0.000 1.082 15 Q CA -0.564 55.023 55.803 -0.360 0.000 0.849 15 Q CB 1.942 30.424 28.738 -0.426 0.000 1.377 15 Q HN 0.233 nan 8.270 nan 0.000 0.452 16 E N 1.213 121.071 120.200 -0.570 0.000 2.313 16 E HA 0.315 4.664 4.350 -0.002 0.000 0.272 16 E C -0.639 175.489 176.600 -0.787 0.000 1.038 16 E CA -0.328 55.777 56.400 -0.492 0.000 0.863 16 E CB 0.770 30.318 29.700 -0.253 0.000 1.060 16 E HN 0.394 nan 8.360 nan 0.000 0.402 17 H N 0.997 119.962 119.070 -0.174 0.000 2.980 17 H HA 0.373 4.928 4.556 -0.002 0.000 0.367 17 H C -0.925 174.362 175.328 -0.068 0.000 1.206 17 H CA -0.808 55.163 56.048 -0.128 0.000 1.126 17 H CB 2.093 31.757 29.762 -0.162 0.000 1.838 17 H HN 0.315 nan 8.280 nan 0.000 0.552 18 K N 1.885 122.355 120.400 0.117 0.000 2.463 18 K HA 0.510 4.829 4.320 -0.002 0.000 0.255 18 K C -1.699 174.958 176.600 0.095 0.000 0.942 18 K CA -0.513 55.817 56.287 0.071 0.000 0.814 18 K CB 1.367 33.919 32.500 0.087 0.000 1.122 18 K HN 0.274 nan 8.250 nan 0.000 0.425 19 V N 5.672 125.587 119.914 0.000 0.000 2.656 19 V HA 0.479 4.598 4.120 -0.002 0.000 0.307 19 V C -0.337 175.809 176.094 0.087 0.000 1.051 19 V CA -0.883 61.448 62.300 0.052 0.000 0.893 19 V CB 1.922 33.691 31.823 -0.089 0.000 0.999 19 V HN 0.736 nan 8.190 nan 0.000 0.426 20 I N 4.927 125.550 120.570 0.089 0.000 2.377 20 I HA 0.528 4.697 4.170 -0.002 0.000 0.293 20 I C -0.579 175.472 176.117 -0.110 0.000 0.987 20 I CA -0.444 60.827 61.300 -0.050 0.000 1.185 20 I CB 1.705 39.651 38.000 -0.090 0.000 1.341 20 I HN 0.537 nan 8.210 nan 0.000 0.455 21 I N 8.493 128.938 120.570 -0.208 0.000 2.411 21 I HA 0.512 4.681 4.170 -0.002 0.000 0.284 21 I C -0.845 175.006 176.117 -0.445 0.000 1.012 21 I CA -0.456 60.719 61.300 -0.209 0.000 1.119 21 I CB 1.028 38.976 38.000 -0.087 0.000 1.261 21 I HN 0.383 nan 8.210 nan 0.000 0.448 22 V N 3.804 123.437 119.914 -0.468 0.000 3.126 22 V HA 1.128 5.247 4.120 -0.002 0.000 0.314 22 V C -0.134 175.783 176.094 -0.295 0.000 1.138 22 V CA -0.179 61.781 62.300 -0.568 0.000 1.034 22 V CB 1.287 32.600 31.823 -0.848 0.000 1.075 22 V HN 0.992 nan 8.190 nan 0.000 0.442 23 G N 0.077 108.741 108.800 -0.228 0.000 2.328 23 G HA2 0.397 4.355 3.960 -0.002 0.000 0.299 23 G HA3 0.397 4.355 3.960 -0.002 0.000 0.299 23 G C -1.428 173.437 174.900 -0.057 0.000 1.435 23 G CA -0.864 44.167 45.100 -0.114 0.000 0.865 23 G HN 0.974 nan 8.290 nan 0.000 0.601 24 L N 0.346 121.557 121.223 -0.020 0.000 2.476 24 L HA 0.282 4.620 4.340 -0.002 0.000 0.264 24 L C 0.789 177.660 176.870 0.002 0.000 1.224 24 L CA -0.492 54.355 54.840 0.012 0.000 0.821 24 L CB 0.396 42.465 42.059 0.016 0.000 1.101 24 L HN 0.658 nan 8.230 nan 0.000 0.488 25 D N 0.715 121.127 120.400 0.021 0.000 2.488 25 D HA -0.035 4.603 4.640 -0.002 0.000 0.238 25 D C 0.455 176.751 176.300 -0.007 0.000 1.138 25 D CA 0.647 54.654 54.000 0.012 0.000 0.873 25 D CB 0.114 40.929 40.800 0.026 0.000 1.183 25 D HN 0.633 nan 8.370 nan 0.000 0.458 26 N N 1.157 119.845 118.700 -0.020 0.000 2.948 26 N HA -0.264 4.475 4.740 -0.002 0.000 0.239 26 N C 0.755 176.241 175.510 -0.040 0.000 0.954 26 N CA 0.672 53.703 53.050 -0.031 0.000 0.941 26 N CB -0.985 37.487 38.487 -0.025 0.000 1.101 26 N HN 0.414 nan 8.380 nan 0.000 0.579 27 A N 0.376 123.171 122.820 -0.042 0.000 1.969 27 A HA 0.360 4.679 4.320 -0.002 0.000 0.218 27 A C 1.945 179.490 177.584 -0.064 0.000 1.169 27 A CA 2.030 54.038 52.037 -0.048 0.000 0.635 27 A CB -0.232 18.739 19.000 -0.048 0.000 0.810 27 A HN 1.153 nan 8.150 nan 0.000 0.445 28 G N -1.537 107.218 108.800 -0.075 0.000 2.151 28 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.140 28 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.140 28 G C 0.702 175.530 174.900 -0.120 0.000 1.020 28 G CA 0.458 45.500 45.100 -0.096 0.000 0.688 28 G HN 0.427 nan 8.290 nan 0.000 0.500 29 K N -0.094 120.238 120.400 -0.114 0.000 2.032 29 K HA -0.072 4.247 4.320 -0.002 0.000 0.209 29 K C 2.495 179.002 176.600 -0.155 0.000 1.048 29 K CA 1.902 58.103 56.287 -0.143 0.000 0.927 29 K CB -0.309 32.111 32.500 -0.134 0.000 0.712 29 K HN 0.285 nan 8.250 nan 0.000 0.441 30 T N 0.864 115.350 114.554 -0.114 0.000 2.788 30 T HA -0.113 4.236 4.350 -0.002 0.000 0.268 30 T C 1.916 176.570 174.700 -0.076 0.000 1.044 30 T CA 1.727 63.770 62.100 -0.095 0.000 1.139 30 T CB -0.336 68.490 68.868 -0.071 0.000 0.867 30 T HN 0.295 nan 8.240 nan 0.000 0.454 31 T N 1.994 116.496 114.554 -0.087 0.000 2.777 31 T HA 0.060 4.409 4.350 -0.002 0.000 0.266 31 T C 1.970 176.636 174.700 -0.056 0.000 1.040 31 T CA 0.820 62.886 62.100 -0.058 0.000 1.141 31 T CB -0.338 68.477 68.868 -0.090 0.000 0.868 31 T HN 0.325 nan 8.240 nan 0.000 0.444 32 I N 0.681 121.160 120.570 -0.152 0.000 2.202 32 I HA -0.106 4.063 4.170 -0.002 0.000 0.242 32 I C 2.279 178.281 176.117 -0.192 0.000 1.091 32 I CA 1.101 62.276 61.300 -0.207 0.000 1.368 32 I CB -0.330 37.473 38.000 -0.328 0.000 1.058 32 I HN 0.188 nan 8.210 nan 0.000 0.410 33 L N -0.496 120.559 121.223 -0.281 0.000 2.083 33 L HA -0.264 4.075 4.340 -0.002 0.000 0.209 33 L C 2.703 179.475 176.870 -0.163 0.000 1.083 33 L CA 1.501 56.124 54.840 -0.363 0.000 0.752 33 L CB -0.761 41.075 42.059 -0.371 0.000 0.899 33 L HN 0.320 nan 8.230 nan 0.000 0.433 34 Y N 0.880 121.075 120.300 -0.175 0.000 2.181 34 Y HA -0.271 4.279 4.550 -0.002 0.000 0.288 34 Y C 2.779 178.590 175.900 -0.149 0.000 1.146 34 Y CA 1.492 59.512 58.100 -0.134 0.000 1.164 34 Y CB -0.195 38.191 38.460 -0.124 0.000 0.982 34 Y HN 0.151 nan 8.280 nan 0.000 0.515 35 Q N -0.557 119.041 119.800 -0.337 0.000 2.050 35 Q HA -0.189 4.150 4.340 -0.002 0.000 0.202 35 Q C 2.222 177.873 176.000 -0.582 0.000 0.980 35 Q CA 1.782 57.283 55.803 -0.503 0.000 0.840 35 Q CB -0.788 27.708 28.738 -0.405 0.000 0.898 35 Q HN 0.544 nan 8.270 nan 0.000 0.424 36 F N 1.197 120.772 119.950 -0.626 0.000 2.216 36 F HA -0.173 4.353 4.527 -0.002 0.000 0.300 36 F C 2.712 178.232 175.800 -0.466 0.000 1.085 36 F CA 1.420 59.041 58.000 -0.632 0.000 1.326 36 F CB -0.501 38.120 39.000 -0.632 0.000 1.027 36 F HN 0.109 nan 8.300 nan 0.000 0.497 37 S N -0.527 115.052 115.700 -0.202 0.000 2.428 37 S HA -0.087 4.382 4.470 -0.002 0.000 0.230 37 S C 1.075 175.578 174.600 -0.161 0.000 1.014 37 S CA 0.036 58.165 58.200 -0.119 0.000 0.957 37 S CB -0.672 62.462 63.200 -0.110 0.000 0.784 37 S HN 0.210 nan 8.310 nan 0.000 0.499 38 M N 2.683 122.083 119.600 -0.332 0.000 2.290 38 M HA 0.067 4.545 4.480 -0.002 0.000 0.356 38 M C 0.164 176.410 176.300 -0.090 0.000 1.448 38 M CA 0.344 55.489 55.300 -0.258 0.000 0.993 38 M CB -0.262 32.124 32.600 -0.356 0.000 1.934 38 M HN 0.271 nan 8.290 nan 0.000 0.461 39 N N 0.654 119.333 118.700 -0.034 0.000 2.800 39 N HA -0.153 4.586 4.740 -0.002 0.000 0.250 39 N C -0.786 174.778 175.510 0.090 0.000 1.078 39 N CA 0.988 54.055 53.050 0.029 0.000 0.804 39 N CB -0.714 37.794 38.487 0.034 0.000 1.135 39 N HN 0.614 nan 8.380 nan 0.000 0.565 40 E N -0.643 119.620 120.200 0.105 0.000 2.334 40 E HA 0.589 4.937 4.350 -0.002 0.000 0.256 40 E C 0.041 176.727 176.600 0.144 0.000 0.958 40 E CA -0.782 55.733 56.400 0.192 0.000 0.821 40 E CB 1.536 31.436 29.700 0.333 0.000 1.269 40 E HN -0.102 nan 8.360 nan 0.000 0.413 41 V N 1.154 121.175 119.914 0.177 0.000 2.394 41 V HA 0.345 4.464 4.120 -0.002 0.000 0.282 41 V C -0.080 176.090 176.094 0.127 0.000 1.031 41 V CA -0.648 61.720 62.300 0.112 0.000 0.881 41 V CB 1.530 33.438 31.823 0.143 0.000 0.982 41 V HN 0.299 nan 8.190 nan 0.000 0.451 42 V N 4.457 124.365 119.914 -0.010 0.000 2.680 42 V HA 0.542 4.660 4.120 -0.002 0.000 0.309 42 V C -1.039 174.937 176.094 -0.197 0.000 1.052 42 V CA -0.706 61.609 62.300 0.025 0.000 0.908 42 V CB 2.061 33.917 31.823 0.055 0.000 1.001 42 V HN 0.985 nan 8.190 nan 0.000 0.431 43 H N 1.129 120.276 119.070 0.129 0.000 2.970 43 H HA 0.529 5.084 4.556 -0.002 0.000 0.315 43 H C 0.061 175.454 175.328 0.108 0.000 0.992 43 H CA -0.392 55.719 56.048 0.106 0.000 1.363 43 H CB 1.571 31.393 29.762 0.099 0.000 1.532 43 H HN 0.771 nan 8.280 nan 0.000 0.514 44 T N 0.552 115.206 114.554 0.168 0.000 2.929 44 T HA 0.781 5.130 4.350 -0.002 0.000 0.284 44 T C 0.030 174.808 174.700 0.129 0.000 1.014 44 T CA -0.798 61.384 62.100 0.136 0.000 1.051 44 T CB 1.563 70.487 68.868 0.093 0.000 1.028 44 T HN 0.564 nan 8.240 nan 0.000 0.485 45 S N 0.838 116.607 115.700 0.114 0.000 2.547 45 S HA 0.690 5.159 4.470 -0.002 0.000 0.270 45 S C -3.217 171.436 174.600 0.088 0.000 1.150 45 S CA -1.295 56.964 58.200 0.099 0.000 0.850 45 S CB 1.147 64.409 63.200 0.104 0.000 1.118 45 S HN 0.821 nan 8.310 nan 0.000 0.461 46 P HA 0.380 nan 4.420 nan 0.000 0.272 46 P C -0.431 176.920 177.300 0.086 0.000 1.240 46 P CA -0.086 63.058 63.100 0.073 0.000 0.791 46 P CB 0.544 32.280 31.700 0.060 0.000 0.978 47 T N -2.170 112.438 114.554 0.090 0.000 2.907 47 T HA 0.382 4.731 4.350 -0.002 0.000 0.292 47 T C 1.046 175.805 174.700 0.098 0.000 1.043 47 T CA -0.824 61.347 62.100 0.119 0.000 1.003 47 T CB 0.820 69.776 68.868 0.146 0.000 1.084 47 T HN 0.135 nan 8.240 nan 0.000 0.483 48 I N 0.914 121.543 120.570 0.098 0.000 3.444 48 I HA 0.160 4.328 4.170 -0.002 0.000 0.287 48 I C 1.619 177.781 176.117 0.076 0.000 1.302 48 I CA -0.038 61.299 61.300 0.062 0.000 1.368 48 I CB -1.917 36.105 38.000 0.037 0.000 1.048 48 I HN 0.952 nan 8.210 nan 0.000 0.487 49 G N 1.420 110.297 108.800 0.129 0.000 2.272 49 G HA2 0.154 4.112 3.960 -0.002 0.000 0.247 49 G HA3 0.154 4.112 3.960 -0.002 0.000 0.247 49 G C 1.036 175.989 174.900 0.088 0.000 1.272 49 G CA 0.192 45.384 45.100 0.153 0.000 0.921 49 G HN 0.349 nan 8.290 nan 0.000 0.495 50 S N 3.089 118.831 115.700 0.071 0.000 2.456 50 S HA -0.195 4.273 4.470 -0.002 0.000 0.232 50 S C 1.332 175.974 174.600 0.070 0.000 1.046 50 S CA 1.223 59.450 58.200 0.046 0.000 1.175 50 S CB -0.108 63.106 63.200 0.023 0.000 1.129 50 S HN 0.699 nan 8.310 nan 0.000 0.420 51 N N 0.764 119.523 118.700 0.098 0.000 2.536 51 N HA 0.294 5.033 4.740 -0.002 0.000 0.286 51 N C -1.442 174.142 175.510 0.122 0.000 1.577 51 N CA 0.052 53.166 53.050 0.106 0.000 0.883 51 N CB 1.351 39.904 38.487 0.110 0.000 1.390 51 N HN 0.097 nan 8.380 nan 0.000 0.491 52 V N 1.330 121.292 119.914 0.081 0.000 2.461 52 V HA 0.222 4.341 4.120 -0.002 0.000 0.275 52 V C 0.329 176.457 176.094 0.056 0.000 1.047 52 V CA -0.168 62.167 62.300 0.058 0.000 0.955 52 V CB 1.507 33.234 31.823 -0.160 0.000 0.988 52 V HN 0.135 nan 8.190 nan 0.000 0.471 53 E N 3.145 123.390 120.200 0.074 0.000 2.171 53 E HA 0.421 4.770 4.350 -0.002 0.000 0.271 53 E C -0.653 175.987 176.600 0.067 0.000 0.916 53 E CA -0.541 55.899 56.400 0.066 0.000 0.774 53 E CB 2.328 32.066 29.700 0.062 0.000 1.128 53 E HN 0.723 nan 8.360 nan 0.000 0.403 54 E N 3.454 123.702 120.200 0.081 0.000 2.134 54 E HA 0.330 4.679 4.350 -0.002 0.000 0.278 54 E C -1.218 175.467 176.600 0.142 0.000 0.959 54 E CA -0.566 55.900 56.400 0.110 0.000 0.783 54 E CB 0.592 30.361 29.700 0.115 0.000 1.095 54 E HN 0.347 nan 8.360 nan 0.000 0.399 55 I N 4.960 125.644 120.570 0.191 0.000 2.439 55 I HA 0.194 4.363 4.170 -0.002 0.000 0.283 55 I C -0.859 175.459 176.117 0.335 0.000 1.023 55 I CA -0.715 60.718 61.300 0.222 0.000 1.100 55 I CB 1.833 39.931 38.000 0.162 0.000 1.238 55 I HN 0.261 nan 8.210 nan 0.000 0.445 56 V N 7.175 127.274 119.914 0.308 0.000 2.383 56 V HA 0.444 4.563 4.120 -0.002 0.000 0.275 56 V C 0.168 176.507 176.094 0.408 0.000 1.036 56 V CA -0.359 62.147 62.300 0.344 0.000 0.889 56 V CB 1.270 33.250 31.823 0.263 0.000 0.985 56 V HN 0.471 nan 8.190 nan 0.000 0.459 57 I N 5.500 126.387 120.570 0.528 0.000 2.382 57 I HA 0.405 4.573 4.170 -0.002 0.000 0.286 57 I C 0.775 177.241 176.117 0.581 0.000 1.002 57 I CA -0.156 61.496 61.300 0.588 0.000 1.135 57 I CB 1.247 39.717 38.000 0.783 0.000 1.288 57 I HN 0.824 nan 8.210 nan 0.000 0.448 58 N N 5.342 124.302 118.700 0.433 0.000 1.629 58 N HA -0.328 4.411 4.740 -0.002 0.000 0.153 58 N C 0.325 175.945 175.510 0.183 0.000 0.652 58 N CA 2.563 55.785 53.050 0.286 0.000 1.156 58 N CB -0.598 38.027 38.487 0.230 0.000 1.324 58 N HN 0.799 nan 8.380 nan 0.000 0.449 59 N N -0.679 118.068 118.700 0.077 0.000 2.204 59 N HA 0.191 4.929 4.740 -0.002 0.000 0.219 59 N C -0.997 174.523 175.510 0.016 0.000 1.151 59 N CA 0.050 53.106 53.050 0.011 0.000 0.867 59 N CB 0.773 39.210 38.487 -0.084 0.000 1.043 59 N HN 0.250 nan 8.380 nan 0.000 0.516 60 T N 0.892 115.519 114.554 0.121 0.000 2.772 60 T HA 0.231 4.579 4.350 -0.002 0.000 0.288 60 T C -0.148 174.586 174.700 0.055 0.000 0.994 60 T CA -0.470 61.680 62.100 0.083 0.000 0.951 60 T CB 1.663 70.622 68.868 0.151 0.000 0.933 60 T HN 0.104 nan 8.240 nan 0.000 0.447 61 R N 3.439 123.933 120.500 -0.011 0.000 2.196 61 R HA 0.384 4.723 4.340 -0.002 0.000 0.340 61 R C -1.233 175.051 176.300 -0.027 0.000 1.043 61 R CA -0.381 55.753 56.100 0.055 0.000 0.883 61 R CB 0.064 30.409 30.300 0.076 0.000 1.078 61 R HN 0.414 nan 8.270 nan 0.000 0.462 62 F N 5.014 125.052 119.950 0.147 0.000 2.408 62 F HA 0.349 4.875 4.527 -0.002 0.000 0.344 62 F C 0.012 175.837 175.800 0.043 0.000 1.112 62 F CA -0.646 57.407 58.000 0.088 0.000 1.096 62 F CB 1.391 40.420 39.000 0.050 0.000 1.129 62 F HN 0.258 nan 8.300 nan 0.000 0.486 63 L N 5.390 126.721 121.223 0.181 0.000 2.295 63 L HA 0.497 4.836 4.340 -0.002 0.000 0.281 63 L C -0.456 176.417 176.870 0.004 0.000 1.018 63 L CA -0.367 54.517 54.840 0.072 0.000 0.841 63 L CB 1.384 43.459 42.059 0.026 0.000 1.218 63 L HN 0.652 nan 8.230 nan 0.000 0.424 64 M N 4.775 124.395 119.600 0.034 0.000 2.436 64 M HA 0.615 5.094 4.480 -0.002 0.000 0.331 64 M C -1.725 174.630 176.300 0.092 0.000 1.135 64 M CA -0.295 54.969 55.300 -0.059 0.000 0.987 64 M CB 1.876 34.444 32.600 -0.053 0.000 1.687 64 M HN 0.591 nan 8.290 nan 0.000 0.445 65 W N 2.891 124.084 121.300 -0.178 0.000 3.298 65 W HA 0.515 5.174 4.660 -0.002 0.000 0.302 65 W C -2.283 174.133 176.519 -0.172 0.000 1.255 65 W CA -0.861 56.376 57.345 -0.180 0.000 1.196 65 W CB 0.120 29.419 29.460 -0.269 0.000 1.364 65 W HN 0.422 nan 8.180 nan 0.000 0.566 66 D N 2.835 123.378 120.400 0.239 0.000 2.304 66 D HA 0.429 5.068 4.640 -0.002 0.000 0.250 66 D C 0.522 177.005 176.300 0.304 0.000 1.107 66 D CA 0.058 54.157 54.000 0.165 0.000 0.885 66 D CB 1.109 42.000 40.800 0.152 0.000 1.192 66 D HN 0.539 nan 8.370 nan 0.000 0.436 67 I N -2.863 117.819 120.570 0.188 0.000 3.076 67 I HA 0.702 4.871 4.170 -0.002 0.000 0.313 67 I C 1.258 177.522 176.117 0.244 0.000 1.053 67 I CA -1.137 60.343 61.300 0.300 0.000 1.048 67 I CB 1.577 39.684 38.000 0.178 0.000 1.264 67 I HN 0.454 nan 8.210 nan 0.000 0.498 68 G N 1.258 110.221 108.800 0.271 0.000 2.159 68 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.256 68 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.256 68 G C 0.443 175.436 174.900 0.154 0.000 0.977 68 G CA 0.024 45.230 45.100 0.178 0.000 0.652 68 G HN 1.297 nan 8.290 nan 0.000 0.531 75 S N 0.242 115.635 115.700 -0.512 0.000 2.383 75 S HA -0.214 4.255 4.470 -0.002 0.000 0.229 75 S C 1.540 175.936 174.600 -0.339 0.000 1.030 75 S CA 1.457 59.472 58.200 -0.307 0.000 1.002 75 S CB -0.377 62.707 63.200 -0.192 0.000 0.829 75 S HN 0.741 nan 8.310 nan 0.000 0.467 76 S N 0.165 115.617 115.700 -0.413 0.000 2.493 76 S HA -0.058 4.410 4.470 -0.002 0.000 0.243 76 S C 1.235 175.723 174.600 -0.187 0.000 0.991 76 S CA 0.660 58.688 58.200 -0.287 0.000 0.957 76 S CB -0.799 62.270 63.200 -0.218 0.000 0.756 76 S HN 0.736 nan 8.310 nan 0.000 0.521 77 W N 2.121 123.190 121.300 -0.385 0.000 2.576 77 W HA 0.316 4.975 4.660 -0.002 0.000 0.275 77 W C 2.213 178.273 176.519 -0.765 0.000 1.241 77 W CA -0.386 56.634 57.345 -0.542 0.000 1.328 77 W CB -1.712 27.396 29.460 -0.586 0.000 1.092 77 W HN 0.380 nan 8.180 nan 0.000 0.586 78 N N 0.702 119.103 118.700 -0.498 0.000 2.133 78 N HA -0.225 4.514 4.740 -0.002 0.000 0.193 78 N C 1.676 176.928 175.510 -0.429 0.000 1.012 78 N CA 2.436 55.151 53.050 -0.559 0.000 0.871 78 N CB -0.721 37.646 38.487 -0.201 0.000 1.011 78 N HN 0.038 nan 8.380 nan 0.000 0.435 79 T N -1.545 112.758 114.554 -0.419 0.000 2.962 79 T HA -0.089 4.259 4.350 -0.002 0.000 0.270 79 T C 1.130 175.588 174.700 -0.403 0.000 1.088 79 T CA 1.071 62.922 62.100 -0.415 0.000 1.127 79 T CB -0.290 68.255 68.868 -0.538 0.000 0.883 79 T HN 0.345 nan 8.240 nan 0.000 0.493 80 Y N -0.812 119.400 120.300 -0.148 0.000 2.490 80 Y HA 0.209 4.758 4.550 -0.002 0.000 0.285 80 Y C 1.899 177.892 175.900 0.155 0.000 1.117 80 Y CA -0.264 57.848 58.100 0.019 0.000 1.262 80 Y CB -0.437 38.092 38.460 0.115 0.000 1.043 80 Y HN 0.226 nan 8.280 nan 0.000 0.553 81 Y N 0.482 120.948 120.300 0.277 0.000 2.114 81 Y HA -0.182 4.367 4.550 -0.002 0.000 0.282 81 Y C 1.497 177.488 175.900 0.152 0.000 1.165 81 Y CA 0.465 58.691 58.100 0.211 0.000 1.148 81 Y CB -1.653 36.911 38.460 0.174 0.000 0.972 81 Y HN -0.155 nan 8.280 nan 0.000 0.504 82 T N 1.846 116.563 114.554 0.272 0.000 2.905 82 T HA -0.042 4.307 4.350 -0.002 0.000 0.299 82 T C 0.674 175.460 174.700 0.142 0.000 1.024 82 T CA 0.970 63.173 62.100 0.171 0.000 1.151 82 T CB -0.340 68.594 68.868 0.109 0.000 0.987 82 T HN 0.542 nan 8.240 nan 0.000 0.535 83 N N -0.282 118.482 118.700 0.107 0.000 2.936 83 N HA -0.156 4.582 4.740 -0.002 0.000 0.236 83 N C -0.442 175.118 175.510 0.084 0.000 0.930 83 N CA 0.751 53.847 53.050 0.075 0.000 0.966 83 N CB -1.091 37.433 38.487 0.062 0.000 1.090 83 N HN 0.517 nan 8.380 nan 0.000 0.592 84 T N 0.554 115.183 114.554 0.124 0.000 2.814 84 T HA 0.091 4.440 4.350 -0.002 0.000 0.297 84 T C 1.175 175.905 174.700 0.049 0.000 0.956 84 T CA 0.096 62.271 62.100 0.125 0.000 1.123 84 T CB 1.290 70.273 68.868 0.192 0.000 0.902 84 T HN 0.115 nan 8.240 nan 0.000 0.528 85 E N 1.695 121.904 120.200 0.015 0.000 2.140 85 E HA 0.099 4.448 4.350 -0.002 0.000 0.191 85 E C -0.405 175.913 176.600 -0.471 0.000 0.973 85 E CA 0.767 57.038 56.400 -0.215 0.000 0.829 85 E CB 0.317 29.924 29.700 -0.155 0.000 0.781 85 E HN 0.498 nan 8.360 nan 0.000 0.466 86 F N -0.210 119.815 119.950 0.126 0.000 2.578 86 F HA 0.322 4.847 4.527 -0.002 0.000 0.311 86 F C -0.571 175.285 175.800 0.093 0.000 1.094 86 F CA -1.020 57.063 58.000 0.137 0.000 0.923 86 F CB 1.748 40.848 39.000 0.166 0.000 1.230 86 F HN -0.378 nan 8.300 nan 0.000 0.450 87 V N 4.660 124.729 119.914 0.258 0.000 2.357 87 V HA 0.418 4.536 4.120 -0.002 0.000 0.284 87 V C -0.118 176.019 176.094 0.072 0.000 1.018 87 V CA -0.586 61.766 62.300 0.087 0.000 0.841 87 V CB 1.386 33.194 31.823 -0.024 0.000 0.991 87 V HN 0.528 nan 8.190 nan 0.000 0.437 88 I N 5.657 126.245 120.570 0.028 0.000 2.312 88 I HA 0.379 4.548 4.170 -0.002 0.000 0.290 88 I C -0.412 175.665 176.117 -0.067 0.000 1.008 88 I CA -0.559 60.741 61.300 0.001 0.000 1.226 88 I CB 1.712 39.755 38.000 0.072 0.000 1.371 88 I HN 0.256 nan 8.210 nan 0.000 0.468 89 V N 7.680 127.546 119.914 -0.080 0.000 2.347 89 V HA 0.275 4.394 4.120 -0.002 0.000 0.280 89 V C 0.122 176.198 176.094 -0.030 0.000 1.021 89 V CA -0.665 61.575 62.300 -0.099 0.000 0.847 89 V CB 1.705 33.451 31.823 -0.129 0.000 0.990 89 V HN 0.375 nan 8.190 nan 0.000 0.444 90 V N 6.192 126.092 119.914 -0.025 0.000 2.407 90 V HA 0.427 4.546 4.120 -0.002 0.000 0.278 90 V C 0.012 176.097 176.094 -0.016 0.000 1.037 90 V CA -0.423 61.889 62.300 0.020 0.000 0.900 90 V CB 1.630 33.443 31.823 -0.018 0.000 0.983 90 V HN 0.594 nan 8.190 nan 0.000 0.459 91 V N 3.574 123.488 119.914 0.001 0.000 2.448 91 V HA 0.342 4.461 4.120 -0.002 0.000 0.295 91 V C -0.208 175.873 176.094 -0.022 0.000 1.025 91 V CA -0.679 61.611 62.300 -0.018 0.000 0.859 91 V CB 1.982 33.793 31.823 -0.020 0.000 0.988 91 V HN 0.900 nan 8.190 nan 0.000 0.431 92 D N 3.066 123.447 120.400 -0.031 0.000 2.344 92 D HA 0.126 4.765 4.640 -0.002 0.000 0.253 92 D C 1.178 177.453 176.300 -0.042 0.000 1.255 92 D CA 0.224 54.202 54.000 -0.037 0.000 0.894 92 D CB 1.442 42.220 40.800 -0.037 0.000 1.067 92 D HN 0.473 nan 8.370 nan 0.000 0.492 93 S N 1.913 117.589 115.700 -0.040 0.000 2.469 93 S HA -0.142 4.327 4.470 -0.002 0.000 0.238 93 S C 1.797 176.362 174.600 -0.058 0.000 0.998 93 S CA 1.398 59.570 58.200 -0.046 0.000 0.957 93 S CB -0.127 63.052 63.200 -0.036 0.000 0.764 93 S HN 0.765 nan 8.310 nan 0.000 0.514 94 T N -1.648 112.874 114.554 -0.054 0.000 3.107 94 T HA 0.115 4.464 4.350 -0.002 0.000 0.249 94 T C 0.191 174.854 174.700 -0.061 0.000 1.096 94 T CA -0.068 61.998 62.100 -0.056 0.000 1.012 94 T CB -0.006 68.834 68.868 -0.046 0.000 0.977 94 T HN -0.020 nan 8.240 nan 0.000 0.527 95 D N 1.341 121.703 120.400 -0.063 0.000 2.518 95 D HA 0.321 4.959 4.640 -0.002 0.000 0.230 95 D C 1.095 177.344 176.300 -0.085 0.000 1.138 95 D CA -0.441 53.523 54.000 -0.061 0.000 0.964 95 D CB 0.572 41.346 40.800 -0.043 0.000 1.011 95 D HN 0.247 nan 8.370 nan 0.000 0.517 96 R N 1.233 121.668 120.500 -0.108 0.000 2.148 96 R HA -0.073 4.266 4.340 -0.002 0.000 0.223 96 R C 1.754 177.989 176.300 -0.108 0.000 1.088 96 R CA 0.635 56.638 56.100 -0.161 0.000 0.985 96 R CB 0.278 30.469 30.300 -0.182 0.000 0.880 96 R HN 0.448 nan 8.270 nan 0.000 0.451 97 E N 1.193 121.355 120.200 -0.064 0.000 2.110 97 E HA -0.170 4.178 4.350 -0.002 0.000 0.193 97 E C 1.263 177.855 176.600 -0.014 0.000 0.988 97 E CA 1.047 57.428 56.400 -0.032 0.000 0.804 97 E CB 0.247 29.934 29.700 -0.022 0.000 0.745 97 E HN 0.255 nan 8.360 nan 0.000 0.458 98 R N -0.256 120.233 120.500 -0.017 0.000 2.432 98 R HA 0.121 4.460 4.340 -0.002 0.000 0.260 98 R C 1.840 178.145 176.300 0.009 0.000 0.935 98 R CA -0.168 55.934 56.100 0.003 0.000 1.080 98 R CB 0.130 30.434 30.300 0.006 0.000 1.155 98 R HN 0.168 nan 8.270 nan 0.000 0.531 99 I N 1.811 122.377 120.570 -0.008 0.000 2.454 99 I HA -0.252 3.917 4.170 -0.002 0.000 0.254 99 I C 1.989 178.142 176.117 0.060 0.000 1.156 99 I CA 1.558 62.864 61.300 0.010 0.000 1.433 99 I CB -0.063 37.921 38.000 -0.027 0.000 1.082 99 I HN 0.084 nan 8.210 nan 0.000 0.432 100 S N -0.883 114.860 115.700 0.072 0.000 2.402 100 S HA -0.117 4.352 4.470 -0.002 0.000 0.229 100 S C 1.981 176.631 174.600 0.083 0.000 1.021 100 S CA 1.248 59.503 58.200 0.092 0.000 0.974 100 S CB -1.213 62.039 63.200 0.085 0.000 0.800 100 S HN 0.302 nan 8.310 nan 0.000 0.484 101 V N 2.235 122.190 119.914 0.069 0.000 2.358 101 V HA -0.152 3.967 4.120 -0.002 0.000 0.246 101 V C 2.843 178.987 176.094 0.084 0.000 1.047 101 V CA 2.216 64.562 62.300 0.077 0.000 1.035 101 V CB -1.579 30.284 31.823 0.067 0.000 0.658 101 V HN 0.548 nan 8.190 nan 0.000 0.452 102 T N -0.200 114.391 114.554 0.061 0.000 2.746 102 T HA -0.248 4.101 4.350 -0.002 0.000 0.267 102 T C 2.047 176.778 174.700 0.053 0.000 1.039 102 T CA 1.957 64.082 62.100 0.042 0.000 1.142 102 T CB -0.272 68.602 68.868 0.010 0.000 0.866 102 T HN 0.423 nan 8.240 nan 0.000 0.444 103 R N 0.958 121.510 120.500 0.087 0.000 2.073 103 R HA -0.125 4.213 4.340 -0.002 0.000 0.234 103 R C 2.441 178.883 176.300 0.237 0.000 1.134 103 R CA 1.891 58.086 56.100 0.158 0.000 0.952 103 R CB -0.218 30.190 30.300 0.180 0.000 0.850 103 R HN 0.519 nan 8.270 nan 0.000 0.433 104 E N -0.033 120.271 120.200 0.175 0.000 2.058 104 E HA -0.218 4.130 4.350 -0.002 0.000 0.194 104 E C 1.661 178.375 176.600 0.190 0.000 0.997 104 E CA 1.464 57.969 56.400 0.176 0.000 0.801 104 E CB 0.090 29.866 29.700 0.126 0.000 0.746 104 E HN 0.342 nan 8.360 nan 0.000 0.450 105 E N 0.661 120.962 120.200 0.168 0.000 2.077 105 E HA -0.187 4.161 4.350 -0.002 0.000 0.193 105 E C 2.208 178.897 176.600 0.149 0.000 0.989 105 E CA 0.583 57.104 56.400 0.202 0.000 0.800 105 E CB -0.482 29.346 29.700 0.214 0.000 0.746 105 E HN 0.281 nan 8.360 nan 0.000 0.452 106 L N 0.318 121.562 121.223 0.035 0.000 2.012 106 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 106 L C 2.158 178.906 176.870 -0.204 0.000 1.073 106 L CA 1.797 56.551 54.840 -0.142 0.000 0.748 106 L CB -0.888 40.986 42.059 -0.307 0.000 0.891 106 L HN 0.038 nan 8.230 nan 0.000 0.431 107 Y N -0.074 120.235 120.300 0.015 0.000 2.439 107 Y HA -0.102 4.446 4.550 -0.002 0.000 0.292 107 Y C 2.444 178.375 175.900 0.051 0.000 1.130 107 Y CA 1.198 59.304 58.100 0.011 0.000 1.254 107 Y CB -0.365 38.095 38.460 0.000 0.000 1.000 107 Y HN 0.221 nan 8.280 nan 0.000 0.554 108 K N -0.606 119.921 120.400 0.212 0.000 2.217 108 K HA -0.096 4.223 4.320 -0.002 0.000 0.202 108 K C 1.824 178.602 176.600 0.297 0.000 1.051 108 K CA 1.104 57.523 56.287 0.221 0.000 0.952 108 K CB -0.089 32.565 32.500 0.257 0.000 0.736 108 K HN 0.382 nan 8.250 nan 0.000 0.453 109 M N 0.323 120.077 119.600 0.257 0.000 2.248 109 M HA -0.045 4.434 4.480 -0.002 0.000 0.265 109 M C 1.873 178.216 176.300 0.072 0.000 1.079 109 M CA 1.204 56.650 55.300 0.243 0.000 1.150 109 M CB -0.050 32.597 32.600 0.078 0.000 1.366 109 M HN 0.053 nan 8.290 nan 0.000 0.433 110 L N -0.038 121.163 121.223 -0.036 0.000 2.450 110 L HA -0.100 4.239 4.340 -0.002 0.000 0.224 110 L C 2.530 179.442 176.870 0.070 0.000 1.149 110 L CA 0.456 55.251 54.840 -0.076 0.000 0.816 110 L CB -0.764 41.183 42.059 -0.187 0.000 0.932 110 L HN 0.284 nan 8.230 nan 0.000 0.449 111 A N -1.861 120.992 122.820 0.056 0.000 2.119 111 A HA -0.064 4.255 4.320 -0.002 0.000 0.216 111 A C 0.865 178.415 177.584 -0.056 0.000 1.152 111 A CA 0.251 52.289 52.037 0.001 0.000 0.708 111 A CB -0.424 18.542 19.000 -0.057 0.000 0.805 111 A HN 0.315 nan 8.150 nan 0.000 0.460 112 H N 1.598 120.713 119.070 0.074 0.000 3.017 112 H HA 0.051 4.606 4.556 -0.002 0.000 0.276 112 H C 0.890 176.275 175.328 0.096 0.000 1.062 112 H CA 0.463 56.574 56.048 0.105 0.000 1.486 112 H CB 0.809 30.655 29.762 0.139 0.000 1.507 112 H HN 0.601 nan 8.280 nan 0.000 0.508 113 E N 2.706 123.014 120.200 0.181 0.000 2.273 113 E HA -0.196 4.153 4.350 -0.002 0.000 0.198 113 E C 0.370 177.065 176.600 0.157 0.000 1.002 113 E CA 0.810 57.294 56.400 0.140 0.000 0.828 113 E CB -0.012 29.750 29.700 0.103 0.000 0.747 113 E HN 0.512 nan 8.360 nan 0.000 0.491 114 D N 0.520 121.051 120.400 0.219 0.000 2.348 114 D HA 0.011 4.649 4.640 -0.002 0.000 0.216 114 D C 1.365 177.781 176.300 0.193 0.000 0.970 114 D CA 0.459 54.589 54.000 0.217 0.000 0.889 114 D CB 0.119 41.096 40.800 0.296 0.000 0.912 114 D HN 0.273 nan 8.370 nan 0.000 0.524 115 L N 0.042 121.358 121.223 0.154 0.000 2.769 115 L HA 0.231 4.570 4.340 -0.002 0.000 0.240 115 L C 2.091 179.100 176.870 0.231 0.000 1.163 115 L CA -0.216 54.696 54.840 0.120 0.000 0.962 115 L CB 0.296 42.326 42.059 -0.049 0.000 1.258 115 L HN -0.145 nan 8.230 nan 0.000 0.513 116 R N 1.433 122.030 120.500 0.161 0.000 2.119 116 R HA -0.205 4.134 4.340 -0.002 0.000 0.246 116 R C 1.479 177.761 176.300 -0.030 0.000 1.146 116 R CA 1.778 57.912 56.100 0.057 0.000 0.962 116 R CB 0.114 30.424 30.300 0.017 0.000 0.863 116 R HN 0.308 nan 8.270 nan 0.000 0.442 117 K N -0.471 119.945 120.400 0.026 0.000 2.404 117 K HA 0.207 4.526 4.320 -0.002 0.000 0.194 117 K C 0.152 176.759 176.600 0.011 0.000 1.023 117 K CA 0.087 56.370 56.287 -0.008 0.000 1.094 117 K CB 0.884 33.368 32.500 -0.026 0.000 0.841 117 K HN 0.145 nan 8.250 nan 0.000 0.523 118 A N 1.600 124.482 122.820 0.103 0.000 2.425 118 A HA 0.441 4.760 4.320 -0.002 0.000 0.249 118 A C 0.525 178.197 177.584 0.148 0.000 1.084 118 A CA -0.146 51.922 52.037 0.051 0.000 0.781 118 A CB 0.345 19.391 19.000 0.077 0.000 1.019 118 A HN 0.271 nan 8.150 nan 0.000 0.490 119 G N -0.227 108.586 108.800 0.022 0.000 2.425 119 G HA2 0.512 4.471 3.960 -0.002 0.000 0.302 119 G HA3 0.512 4.471 3.960 -0.002 0.000 0.302 119 G C -0.891 174.346 174.900 0.560 0.000 1.159 119 G CA -0.395 44.934 45.100 0.382 0.000 0.865 119 G HN 0.837 nan 8.290 nan 0.000 0.515 120 L N 1.840 123.411 121.223 0.581 0.000 2.298 120 L HA 0.605 4.944 4.340 -0.002 0.000 0.284 120 L C -0.948 176.005 176.870 0.139 0.000 1.013 120 L CA -0.957 54.058 54.840 0.292 0.000 0.824 120 L CB 1.544 43.671 42.059 0.113 0.000 1.221 120 L HN 0.369 nan 8.230 nan 0.000 0.418 121 L N 6.608 127.862 121.223 0.052 0.000 2.280 121 L HA 0.611 4.950 4.340 -0.002 0.000 0.287 121 L C -1.063 175.639 176.870 -0.280 0.000 1.023 121 L CA -0.074 54.620 54.840 -0.242 0.000 0.819 121 L CB 1.110 43.042 42.059 -0.212 0.000 1.212 121 L HN 0.511 nan 8.230 nan 0.000 0.420 122 I N 6.318 126.698 120.570 -0.316 0.000 2.307 122 I HA 0.292 4.461 4.170 -0.002 0.000 0.289 122 I C -0.667 175.319 176.117 -0.218 0.000 1.021 122 I CA 0.056 61.224 61.300 -0.220 0.000 1.224 122 I CB 0.645 38.539 38.000 -0.176 0.000 1.376 122 I HN 0.340 nan 8.210 nan 0.000 0.470 123 F N 5.245 125.143 119.950 -0.085 0.000 2.390 123 F HA 0.512 5.038 4.527 -0.002 0.000 0.361 123 F C 0.834 176.589 175.800 -0.075 0.000 1.124 123 F CA -0.840 57.119 58.000 -0.069 0.000 1.149 123 F CB 0.994 39.964 39.000 -0.051 0.000 1.160 123 F HN 0.521 nan 8.300 nan 0.000 0.501 124 A N 4.418 127.319 122.820 0.134 0.000 2.807 124 A HA 0.256 4.574 4.320 -0.002 0.000 0.307 124 A C 0.319 177.931 177.584 0.046 0.000 1.532 124 A CA -0.413 51.653 52.037 0.048 0.000 1.215 124 A CB -0.740 18.267 19.000 0.012 0.000 1.127 124 A HN 0.679 nan 8.150 nan 0.000 0.543 125 N N 1.302 120.015 118.700 0.021 0.000 2.445 125 N HA 0.217 4.956 4.740 -0.002 0.000 0.264 125 N C 0.148 175.635 175.510 -0.039 0.000 1.227 125 N CA 0.055 53.087 53.050 -0.030 0.000 0.963 125 N CB 0.233 38.681 38.487 -0.064 0.000 1.188 125 N HN 0.516 nan 8.380 nan 0.000 0.491 126 K N -0.161 120.207 120.400 -0.054 0.000 3.129 126 K HA -0.193 4.126 4.320 -0.002 0.000 0.273 126 K C -0.096 176.481 176.600 -0.038 0.000 1.123 126 K CA 0.229 56.487 56.287 -0.049 0.000 0.800 126 K CB -1.035 31.436 32.500 -0.048 0.000 1.238 126 K HN 0.608 nan 8.250 nan 0.000 0.492 127 Q N 0.718 120.499 119.800 -0.031 0.000 2.482 127 Q HA -0.097 4.242 4.340 -0.002 0.000 0.209 127 Q C 1.494 177.480 176.000 -0.023 0.000 0.961 127 Q CA 1.406 57.196 55.803 -0.022 0.000 0.945 127 Q CB 0.088 28.820 28.738 -0.011 0.000 1.012 127 Q HN 0.615 nan 8.270 nan 0.000 0.515 128 D N -0.862 119.520 120.400 -0.030 0.000 2.323 128 D HA -0.046 4.592 4.640 -0.002 0.000 0.209 128 D C 0.520 176.803 176.300 -0.028 0.000 0.973 128 D CA 0.080 54.063 54.000 -0.029 0.000 0.874 128 D CB 0.174 40.953 40.800 -0.035 0.000 0.930 128 D HN -0.102 nan 8.370 nan 0.000 0.521 129 V N 1.748 121.644 119.914 -0.030 0.000 2.508 129 V HA 0.047 4.165 4.120 -0.002 0.000 0.281 129 V C 0.827 176.905 176.094 -0.027 0.000 1.041 129 V CA -0.623 61.659 62.300 -0.030 0.000 1.016 129 V CB 0.946 32.749 31.823 -0.034 0.000 0.984 129 V HN -0.004 nan 8.190 nan 0.000 0.478 130 K N 3.458 123.843 120.400 -0.024 0.000 2.436 130 K HA 0.072 4.391 4.320 -0.002 0.000 0.275 130 K C 0.893 177.478 176.600 -0.024 0.000 0.999 130 K CA 0.339 56.614 56.287 -0.022 0.000 0.980 130 K CB 0.182 32.671 32.500 -0.019 0.000 0.919 130 K HN 0.777 nan 8.250 nan 0.000 0.484 131 E N -0.203 119.984 120.200 -0.023 0.000 3.801 131 E HA -0.225 4.124 4.350 -0.002 0.000 0.319 131 E C -0.307 176.272 176.600 -0.035 0.000 0.784 131 E CA 0.994 57.379 56.400 -0.026 0.000 1.183 131 E CB -2.035 27.649 29.700 -0.026 0.000 1.601 131 E HN 0.737 nan 8.360 nan 0.000 0.441 132 C N -0.640 118.639 119.300 -0.035 0.000 2.705 132 C HA 0.531 4.990 4.460 -0.002 0.000 0.382 132 C C 1.571 176.532 174.990 -0.047 0.000 1.322 132 C CA -0.879 58.113 59.018 -0.043 0.000 2.290 132 C CB 0.094 27.811 27.740 -0.038 0.000 2.650 132 C HN 0.438 nan 8.230 nan 0.000 0.695 133 M N 2.860 122.421 119.600 -0.064 0.000 2.248 133 M HA 0.232 4.711 4.480 -0.002 0.000 0.337 133 M C 1.130 177.410 176.300 -0.034 0.000 1.121 133 M CA 0.521 55.779 55.300 -0.070 0.000 1.155 133 M CB 0.657 33.189 32.600 -0.112 0.000 1.514 133 M HN 0.996 nan 8.290 nan 0.000 0.452 134 T N -0.780 113.766 114.554 -0.013 0.000 2.788 134 T HA 0.224 4.573 4.350 -0.002 0.000 0.287 134 T C 1.109 175.815 174.700 0.011 0.000 1.007 134 T CA -1.106 60.996 62.100 0.003 0.000 1.005 134 T CB 0.884 69.762 68.868 0.017 0.000 1.012 134 T HN 0.431 nan 8.240 nan 0.000 0.530 135 V N 1.618 121.539 119.914 0.011 0.000 2.343 135 V HA -0.122 3.997 4.120 -0.002 0.000 0.247 135 V C 3.072 179.183 176.094 0.028 0.000 1.051 135 V CA 2.280 64.585 62.300 0.008 0.000 1.036 135 V CB -1.628 30.193 31.823 -0.003 0.000 0.654 135 V HN 1.080 nan 8.190 nan 0.000 0.451 136 A N -0.448 122.396 122.820 0.040 0.000 1.902 136 A HA -0.258 4.061 4.320 -0.002 0.000 0.217 136 A C 2.176 179.814 177.584 0.090 0.000 1.181 136 A CA 1.953 54.025 52.037 0.058 0.000 0.623 136 A CB -0.465 18.567 19.000 0.053 0.000 0.818 136 A HN 0.626 nan 8.150 nan 0.000 0.443 137 E N -0.402 119.864 120.200 0.110 0.000 2.077 137 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 137 E C 1.893 178.657 176.600 0.274 0.000 0.989 137 E CA 1.265 57.798 56.400 0.221 0.000 0.800 137 E CB -0.296 29.488 29.700 0.139 0.000 0.746 137 E HN 0.709 nan 8.360 nan 0.000 0.452 138 I N 0.625 121.266 120.570 0.118 0.000 2.226 138 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 138 I C 2.666 178.829 176.117 0.076 0.000 1.100 138 I CA 0.741 62.093 61.300 0.085 0.000 1.374 138 I CB -0.248 37.759 38.000 0.012 0.000 1.057 138 I HN 0.064 nan 8.210 nan 0.000 0.413 139 S N 0.262 115.986 115.700 0.041 0.000 2.356 139 S HA -0.244 4.225 4.470 -0.002 0.000 0.223 139 S C 2.029 176.621 174.600 -0.014 0.000 1.032 139 S CA 1.579 59.766 58.200 -0.021 0.000 1.005 139 S CB -0.143 63.072 63.200 0.025 0.000 0.867 139 S HN 0.435 nan 8.310 nan 0.000 0.449 140 Q N -0.694 119.128 119.800 0.038 0.000 2.050 140 Q HA -0.075 4.263 4.340 -0.002 0.000 0.202 140 Q C 1.812 177.740 176.000 -0.120 0.000 0.980 140 Q CA 1.795 57.571 55.803 -0.046 0.000 0.840 140 Q CB -0.317 28.384 28.738 -0.061 0.000 0.898 140 Q HN 0.627 nan 8.270 nan 0.000 0.424 141 F N 0.029 119.964 119.950 -0.025 0.000 2.451 141 F HA -0.067 4.459 4.527 -0.002 0.000 0.299 141 F C 1.628 177.421 175.800 -0.012 0.000 1.101 141 F CA 0.714 58.703 58.000 -0.018 0.000 1.436 141 F CB 0.237 39.228 39.000 -0.015 0.000 1.074 141 F HN 0.029 nan 8.300 nan 0.000 0.553 142 L N -0.702 120.581 121.223 0.100 0.000 2.640 142 L HA 0.098 4.436 4.340 -0.002 0.000 0.230 142 L C 0.804 177.713 176.870 0.066 0.000 1.123 142 L CA -0.081 54.802 54.840 0.072 0.000 0.900 142 L CB -0.046 41.999 42.059 -0.024 0.000 1.146 142 L HN -0.080 nan 8.230 nan 0.000 0.484 143 K N 0.667 121.054 120.400 -0.021 0.000 3.077 143 K HA -0.204 4.114 4.320 -0.002 0.000 0.264 143 K C 0.786 177.341 176.600 -0.076 0.000 1.008 143 K CA 0.267 56.523 56.287 -0.052 0.000 0.740 143 K CB -1.530 30.928 32.500 -0.072 0.000 1.273 143 K HN 0.293 nan 8.250 nan 0.000 0.477 144 L N -0.835 120.230 121.223 -0.263 0.000 2.127 144 L HA -0.226 4.113 4.340 -0.002 0.000 0.211 144 L C 2.301 178.848 176.870 -0.538 0.000 1.089 144 L CA 2.018 56.437 54.840 -0.701 0.000 0.757 144 L CB -0.905 40.366 42.059 -1.314 0.000 0.899 144 L HN 0.687 nan 8.230 nan 0.000 0.434 145 T N -3.488 111.003 114.554 -0.104 0.000 2.977 145 T HA -0.152 4.197 4.350 -0.002 0.000 0.271 145 T C 1.934 176.721 174.700 0.144 0.000 1.105 145 T CA 1.119 63.336 62.100 0.195 0.000 1.116 145 T CB -0.456 68.516 68.868 0.173 0.000 0.878 145 T HN 0.476 nan 8.240 nan 0.000 0.509 146 S N 1.081 116.812 115.700 0.052 0.000 2.481 146 S HA 0.138 4.607 4.470 -0.002 0.000 0.231 146 S C 0.841 175.521 174.600 0.132 0.000 0.996 146 S CA -0.235 58.005 58.200 0.068 0.000 0.942 146 S CB -0.911 62.291 63.200 0.005 0.000 0.768 146 S HN 0.632 nan 8.310 nan 0.000 0.520 147 I N 2.628 123.277 120.570 0.132 0.000 2.311 147 I HA 0.181 4.350 4.170 -0.002 0.000 0.297 147 I C 0.967 177.285 176.117 0.334 0.000 1.131 147 I CA -0.386 61.032 61.300 0.196 0.000 1.289 147 I CB 0.677 38.674 38.000 -0.005 0.000 1.446 147 I HN 0.116 nan 8.210 nan 0.000 0.524 148 K N 3.438 123.989 120.400 0.251 0.000 2.334 148 K HA 0.018 4.337 4.320 -0.002 0.000 0.195 148 K C 0.925 177.630 176.600 0.175 0.000 1.045 148 K CA 0.496 56.909 56.287 0.211 0.000 1.004 148 K CB 0.156 32.740 32.500 0.139 0.000 0.837 148 K HN 0.604 nan 8.250 nan 0.000 0.510 149 D N -0.460 120.042 120.400 0.169 0.000 2.350 149 D HA -0.006 4.633 4.640 -0.002 0.000 0.213 149 D C 0.080 176.334 176.300 -0.076 0.000 1.031 149 D CA 0.201 54.222 54.000 0.035 0.000 0.861 149 D CB -0.145 40.635 40.800 -0.033 0.000 0.926 149 D HN 0.151 nan 8.370 nan 0.000 0.520 150 H N -0.431 118.750 119.070 0.185 0.000 2.747 150 H HA 0.425 4.979 4.556 -0.002 0.000 0.371 150 H C -0.462 175.050 175.328 0.307 0.000 1.161 150 H CA -0.806 55.366 56.048 0.206 0.000 1.167 150 H CB 1.264 31.143 29.762 0.194 0.000 1.732 150 H HN -0.192 nan 8.280 nan 0.000 0.544 151 Q N 2.345 122.394 119.800 0.415 0.000 2.288 151 Q HA 0.208 4.547 4.340 -0.002 0.000 0.254 151 Q C -0.675 175.708 176.000 0.638 0.000 0.932 151 Q CA -0.273 55.775 55.803 0.410 0.000 0.902 151 Q CB 1.532 30.480 28.738 0.350 0.000 1.203 151 Q HN 0.592 nan 8.270 nan 0.000 0.415 152 W N 1.261 122.788 121.300 0.380 0.000 3.118 152 W HA 0.592 5.251 4.660 -0.002 0.000 0.328 152 W C -1.738 174.618 176.519 -0.273 0.000 1.239 152 W CA -0.809 56.569 57.345 0.055 0.000 1.176 152 W CB 1.003 30.454 29.460 -0.015 0.000 1.433 152 W HN 0.766 nan 8.180 nan 0.000 0.562 153 H N 1.719 120.436 119.070 -0.588 0.000 3.026 153 H HA 0.549 5.104 4.556 -0.002 0.000 0.352 153 H C -1.932 173.171 175.328 -0.375 0.000 1.090 153 H CA -0.643 54.915 56.048 -0.815 0.000 1.268 153 H CB 2.072 30.617 29.762 -2.028 0.000 1.816 153 H HN 0.636 nan 8.280 nan 0.000 0.518 154 I N 4.062 124.281 120.570 -0.584 0.000 2.359 154 I HA 0.374 4.543 4.170 -0.002 0.000 0.294 154 I C -1.097 174.598 176.117 -0.703 0.000 0.987 154 I CA -0.620 60.422 61.300 -0.431 0.000 1.225 154 I CB 1.018 38.949 38.000 -0.115 0.000 1.366 154 I HN 0.679 nan 8.210 nan 0.000 0.466 155 Q N 6.295 125.842 119.800 -0.422 0.000 2.310 155 Q HA 0.613 4.951 4.340 -0.002 0.000 0.270 155 Q C -1.170 174.857 176.000 0.044 0.000 1.025 155 Q CA -0.567 55.123 55.803 -0.189 0.000 0.772 155 Q CB 1.996 30.690 28.738 -0.074 0.000 1.253 155 Q HN 0.749 nan 8.270 nan 0.000 0.450 156 A N 2.673 125.517 122.820 0.040 0.000 2.450 156 A HA 0.600 4.919 4.320 -0.002 0.000 0.255 156 A C -0.046 177.599 177.584 0.102 0.000 1.096 156 A CA 0.228 52.299 52.037 0.057 0.000 0.778 156 A CB -0.587 18.430 19.000 0.029 0.000 1.031 156 A HN 1.106 nan 8.150 nan 0.000 0.494 157 C N -0.046 119.297 119.300 0.070 0.000 3.318 157 C HA 0.784 5.243 4.460 -0.002 0.000 0.322 157 C C -0.611 174.347 174.990 -0.053 0.000 1.398 157 C CA -0.812 58.213 59.018 0.012 0.000 1.339 157 C CB 0.898 28.617 27.740 -0.036 0.000 1.668 157 C HN 1.391 nan 8.230 nan 0.000 0.462 158 C N 2.276 121.522 119.300 -0.090 0.000 2.547 158 C HA 0.752 5.210 4.460 -0.002 0.000 0.327 158 C C 1.428 176.336 174.990 -0.137 0.000 1.076 158 C CA 0.558 59.519 59.018 -0.095 0.000 1.390 158 C CB 0.060 27.759 27.740 -0.068 0.000 1.918 158 C HN 1.533 nan 8.230 nan 0.000 0.438 159 A N 4.451 127.174 122.820 -0.162 0.000 2.070 159 A HA -0.021 4.297 4.320 -0.002 0.000 0.220 159 A C 1.841 179.349 177.584 -0.127 0.000 1.159 159 A CA 1.433 53.361 52.037 -0.181 0.000 0.656 159 A CB -0.269 18.621 19.000 -0.183 0.000 0.800 159 A HN 0.917 nan 8.150 nan 0.000 0.453 160 L N -0.520 120.643 121.223 -0.100 0.000 2.093 160 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 160 L C 2.807 179.633 176.870 -0.073 0.000 1.085 160 L CA 1.826 56.621 54.840 -0.076 0.000 0.755 160 L CB -0.567 41.452 42.059 -0.067 0.000 0.904 160 L HN 0.647 nan 8.230 nan 0.000 0.435 161 T N -4.966 109.536 114.554 -0.086 0.000 3.014 161 T HA 0.266 4.614 4.350 -0.002 0.000 0.250 161 T C 1.478 176.105 174.700 -0.121 0.000 1.060 161 T CA 0.544 62.593 62.100 -0.085 0.000 1.040 161 T CB 0.885 69.713 68.868 -0.067 0.000 0.971 161 T HN 0.423 nan 8.240 nan 0.000 0.497 162 G N 1.362 110.069 108.800 -0.156 0.000 2.195 162 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.246 162 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.246 162 G C -0.170 174.636 174.900 -0.158 0.000 0.984 162 G CA 0.004 44.971 45.100 -0.221 0.000 0.633 162 G HN 0.655 nan 8.290 nan 0.000 0.525 163 E N 0.148 120.288 120.200 -0.100 0.000 2.465 163 E HA 0.375 4.724 4.350 -0.002 0.000 0.260 163 E C 1.426 178.013 176.600 -0.022 0.000 0.980 163 E CA 1.097 57.469 56.400 -0.048 0.000 0.927 163 E CB 0.316 29.995 29.700 -0.034 0.000 0.934 163 E HN 1.362 nan 8.360 nan 0.000 0.459 164 G N 2.622 111.444 108.800 0.037 0.000 2.234 164 G HA2 -0.310 3.648 3.960 -0.002 0.000 0.235 164 G HA3 -0.310 3.648 3.960 -0.002 0.000 0.235 164 G C 0.842 175.875 174.900 0.223 0.000 0.997 164 G CA 0.229 45.401 45.100 0.121 0.000 0.623 164 G HN 0.489 nan 8.290 nan 0.000 0.514 165 L N 0.077 121.369 121.223 0.114 0.000 2.109 165 L HA -0.026 4.313 4.340 -0.002 0.000 0.207 165 L C 3.021 180.087 176.870 0.327 0.000 1.086 165 L CA 1.504 56.470 54.840 0.209 0.000 0.760 165 L CB -0.840 41.160 42.059 -0.100 0.000 0.910 165 L HN 0.472 nan 8.230 nan 0.000 0.437 166 C N -0.308 119.140 119.300 0.247 0.000 2.432 166 C HA -0.205 4.254 4.460 -0.002 0.000 0.277 166 C C 2.949 178.022 174.990 0.138 0.000 1.249 166 C CA 1.041 60.184 59.018 0.210 0.000 1.725 166 C CB -0.621 27.203 27.740 0.140 0.000 2.028 166 C HN 0.547 nan 8.230 nan 0.000 0.477 167 Q N 0.264 120.156 119.800 0.155 0.000 2.084 167 Q HA -0.111 4.227 4.340 -0.002 0.000 0.202 167 Q C 2.266 178.361 176.000 0.157 0.000 0.978 167 Q CA 1.908 57.793 55.803 0.136 0.000 0.844 167 Q CB -0.427 28.405 28.738 0.157 0.000 0.898 167 Q HN 0.721 nan 8.270 nan 0.000 0.426 168 G N 1.124 110.080 108.800 0.261 0.000 2.421 168 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.216 168 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.216 168 G C 1.323 176.309 174.900 0.144 0.000 1.171 168 G CA 0.864 46.082 45.100 0.197 0.000 0.775 168 G HN 0.390 nan 8.290 nan 0.000 0.543 169 L N 0.649 121.975 121.223 0.171 0.000 2.083 169 L HA 0.059 4.397 4.340 -0.002 0.000 0.209 169 L C 2.521 179.291 176.870 -0.166 0.000 1.083 169 L CA 2.044 56.865 54.840 -0.032 0.000 0.752 169 L CB -0.622 41.377 42.059 -0.101 0.000 0.899 169 L HN 0.353 nan 8.230 nan 0.000 0.433 170 E N -1.619 118.538 120.200 -0.071 0.000 2.153 170 E HA -0.273 4.076 4.350 -0.002 0.000 0.194 170 E C 1.765 178.311 176.600 -0.089 0.000 0.988 170 E CA 1.382 57.730 56.400 -0.085 0.000 0.811 170 E CB -0.366 29.312 29.700 -0.037 0.000 0.746 170 E HN 0.698 nan 8.360 nan 0.000 0.466 171 W N 1.076 122.226 121.300 -0.251 0.000 2.381 171 W HA -0.152 4.507 4.660 -0.002 0.000 0.301 171 W C 1.869 178.240 176.519 -0.247 0.000 1.205 171 W CA 1.439 58.603 57.345 -0.301 0.000 1.285 171 W CB -0.102 29.076 29.460 -0.470 0.000 1.133 171 W HN -0.043 nan 8.180 nan 0.000 0.521 172 M N -0.124 119.273 119.600 -0.338 0.000 2.108 172 M HA -0.291 4.188 4.480 -0.002 0.000 0.261 172 M C 2.169 178.223 176.300 -0.409 0.000 1.066 172 M CA 2.017 56.843 55.300 -0.790 0.000 1.107 172 M CB -0.760 31.208 32.600 -1.053 0.000 1.356 172 M HN 0.054 nan 8.290 nan 0.000 0.406 173 M N -0.097 119.324 119.600 -0.298 0.000 2.132 173 M HA -0.149 4.330 4.480 -0.002 0.000 0.263 173 M C 2.497 178.747 176.300 -0.084 0.000 1.065 173 M CA 1.964 57.227 55.300 -0.062 0.000 1.122 173 M CB -0.648 31.916 32.600 -0.061 0.000 1.365 173 M HN 0.419 nan 8.290 nan 0.000 0.411 174 S N 0.169 115.753 115.700 -0.193 0.000 2.399 174 S HA -0.087 4.381 4.470 -0.002 0.000 0.231 174 S C 1.976 176.439 174.600 -0.227 0.000 1.022 174 S CA 0.712 58.797 58.200 -0.192 0.000 0.983 174 S CB -0.321 62.748 63.200 -0.218 0.000 0.803 174 S HN 0.348 nan 8.310 nan 0.000 0.480 175 R N 1.147 121.432 120.500 -0.358 0.000 2.090 175 R HA 0.294 4.633 4.340 -0.002 0.000 0.228 175 R C 2.266 178.523 176.300 -0.071 0.000 1.110 175 R CA 0.638 56.565 56.100 -0.288 0.000 0.973 175 R CB -1.363 28.659 30.300 -0.464 0.000 0.869 175 R HN 0.448 nan 8.270 nan 0.000 0.440 176 L N 0.394 121.655 121.223 0.063 0.000 1.925 176 L HA -0.108 4.231 4.340 -0.002 0.000 0.215 176 L C 0.713 177.595 176.870 0.020 0.000 1.082 176 L CA 1.119 56.012 54.840 0.089 0.000 0.764 176 L CB -0.428 41.760 42.059 0.215 0.000 0.887 176 L HN -0.045 nan 8.230 nan 0.000 0.432 177 K N 0.988 121.401 120.400 0.022 0.000 2.127 177 K HA 0.383 4.702 4.320 -0.002 0.000 0.261 177 K C -0.691 175.895 176.600 -0.024 0.000 1.129 177 K CA 0.306 56.591 56.287 -0.003 0.000 0.993 177 K CB -0.240 32.261 32.500 0.003 0.000 1.410 177 K HN 0.121 nan 8.250 nan 0.000 0.380 178 I N 0.000 120.550 120.570 -0.033 0.000 2.984 178 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 178 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 178 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 178 I HN 0.000 nan 8.210 nan 0.000 0.494